Chemoinformatics toolkit with support for inorganic molecules
Python Library for graph representation of molecules and reactions with a focus on Stereochemistry
Comprehensive ADMET prediction platform: monoamine transporter classification (0.974 AUC), abuse liability, hERG cardiotoxicity, CYP450 metabolism.
Code to reproduce experiments of "StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs"
Virtual Reality Learning Environment to support students' abilities to extract, represent, and predict stereochemical outcomes for Diels-Alder reactions.
Code to reproduce experiments of "Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation"
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